ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate

C22H22FN5O6S — CID 40624372

IUPACethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F
InChIInChI=1S/C22H22FN5O6S/c1-3-33-15(29)10-26-21(31)18(14-9-8-11(2)34-14)28(13-7-5-4-6-12(13)23)22(32)19-16(24)17(20(25)30)27-35-19/h4-9,18H,3,10,24H2,1-2H3,(H2,25,30)(H,26,31)/t18-/m0/s1
InChIKeyKEKVQPRNCMSCDF-SFHVURJKSA-N
MW503.51 g/mol
LogP1.93
Rot. Bonds9

About ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate

ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate (PubChem CID 40624372) has the molecular formula C22H22FN5O6S and a molecular weight of 503.51 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
PubChem CID40624372
Molecular FormulaC22H22FN5O6S
Molecular Weight503.51 g/mol
Exact Mass503.13
IUPAC Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F
InChIInChI=1S/C22H22FN5O6S/c1-3-33-15(29)10-26-21(31)18(14-9-8-11(2)34-14)28(13-7-5-4-6-12(13)23)22(32)19-16(24)17(20(25)30)27-35-19/h4-9,18H,3,10,24H2,1-2H3,(H2,25,30)(H,26,31)/t18-/m0/s1
InChIKeyKEKVQPRNCMSCDF-SFHVURJKSA-N
XLogP1.93
TPSA170.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
CID 40648868
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3173375
4-amino-5-N-(2-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98096254
4-amino-5-N-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177316
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methoxyanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177441
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624317
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 3173359
4-amino-5-N-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177338
4-amino-5-N-(2-methoxyphenyl)-5-N-[2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188978
4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 93473477
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 40648862
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,3-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 3177626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate (CID 40624372) is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F.
What is the InChIKey of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate?
The InChIKey is KEKVQPRNCMSCDF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FN5O6S/c1-3-33-15(29)10-26-21(31)18(14-9-8-11(2)34-14)28(13-7-5-4-6-12(13)23)22(32)19-16(24)17(20(25)30)27-35-19/h4-9,18H,3,10,24H2,1-2H3,(H2,25,30)(H,26,31)/t18-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate?
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate has a molecular weight of 503.51 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate is sourced from PubChem (CID 40624372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).